data_global
_chemical_name_mineral 'Vesuvianite'
loop_
_publ_author_name
'Groat L A'
'Hawthorne F C'
'Ercit T S'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 30 
_journal_year 1992
_journal_page_first 1065
_journal_page_last 1075
_publ_section_title
;
 The role of fluorine in vesuvianite: A crystal-structure study
 Sample: V12
;
_database_code_amcsd 0005282
_chemical_formula_sum 'Si9 Ca10 (Al5.67 Mg.56 Fe.63 Ti.14) O39 H4'
_cell_length_a 15.522
_cell_length_b 15.522
_cell_length_c 11.802
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2843.485
_exptl_crystal_density_diffrn      3.481
_symmetry_space_group_name_H-M 'P 4/n n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
SiZ1   0.75000   0.25000   0.00000   1.00000   0.00600
SiZ2  -0.18089   0.04110   0.87099   1.00000   0.00620
SiZ3  -0.08314  -0.15084   0.36482   1.00000   0.00720
CaX1   0.75000   0.25000   0.25000   1.00000   0.00760
CaX2  -0.18919   0.04379   0.37990   1.00000   0.00790
CaX3  -0.10132  -0.18123   0.88698   1.00000   0.01690
CaX4   0.75000   0.75000   0.14934   1.00000   0.00990
AlY1A   0.75000   0.75000   0.03580   0.81000   0.01090
MgY1A   0.75000   0.75000   0.03580   0.08000   0.01090
FeY1A   0.75000   0.75000   0.03580   0.09000   0.01090
TiY1A   0.75000   0.75000   0.03580   0.02000   0.01090
AlY2   0.00000   0.00000   0.00000   0.81000   0.00720
MgY2   0.00000   0.00000   0.00000   0.08000   0.00720
FeY2   0.00000   0.00000   0.00000   0.09000   0.00720
TiY2   0.00000   0.00000   0.00000   0.02000   0.00720
AlY3  -0.11203   0.12089   0.12640   0.81000   0.00670
MgY3  -0.11203   0.12089   0.12640   0.08000   0.00670
FeY3  -0.11203   0.12089   0.12640   0.09000   0.00670
TiY3  -0.11203   0.12089   0.12640   0.02000   0.00670
O1  -0.21915   0.17269   0.08546   1.00000   0.00820
O2  -0.11732   0.15964   0.27828   1.00000   0.00890
O3  -0.04911   0.22149   0.07643   1.00000   0.00830
O4  -0.06227   0.10658   0.47022   1.00000   0.00840
O5  -0.17019   0.01500   0.17833   1.00000   0.00990
O6   0.88108  -0.27075   0.06013   1.00000   0.01320
O7   0.05579   0.17308   0.32192   1.00000   0.01150
O8  -0.06098  -0.09101   0.06618   1.00000   0.00880
O9  -0.14454  -0.14454   0.25000   1.00000   0.01020
O10A   0.75000   0.75000   0.86610   1.00000   0.01510
O-H  -0.00480   0.06155   0.13637   1.00000   0.00950